CID 3041231

Brn 0846209

Structural Information

Molecular Formula
C17H17N3O4
SMILES
CC1=C(C2=C(N1)N(C(=O)N(C2=O)C)C3=CC=CC=C3)CC(=O)OC
InChI
InChI=1S/C17H17N3O4/c1-10-12(9-13(21)24-3)14-15(18-10)20(11-7-5-4-6-8-11)17(23)19(2)16(14)22/h4-8,18H,9H2,1-3H3
InChIKey
STXGYJKIXMTODP-UHFFFAOYSA-N
Compound name
methyl 2-(3,6-dimethyl-2,4-dioxo-1-phenyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.12192 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.129196 174.6
[M+Na]+ 350.111138 187.1
[M-H]- 326.114644 179.0
[M+NH4]+ 345.155743 187.5
[M+K]+ 366.085078 181.7
[M+H-H2O]+ 310.119180 165.9
[M+HCOO]- 372.120121 194.5
[M+CH3COO]- 386.135771 207.7
[M+Na-2H]- 348.096586 176.4
[M]+ 327.12137142 180.6
[M]- 327.12246858 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.